Automated and high-throughput reactivity analysis in homogeneous catalysis: The deactivation complexity of Mn(I) hydrogenation catalysts

In this thesis, I highlighted a number of projects aimed at developing and testing new simulation methods for studying complex reactive systems, with a particular emphasis on simulation strategies based on the concept of bonding graphs. These mathematical structures provide useful tools for a variety of algorithms developed over the last few...

Activation, Reactivity and Dynamics of Manganese Pincer Complexes in Hydrogenation Catalysis

The growing demands for sustainable chemical technologies have prompted a wave of searching new catalysts based on earth-abundant metals. In the field of (de)hydrogenation catalysis, however, the huge performance gap is commonly seen between the 3d-metal-based catalysts and their noble metal counterparts, which largely hampers their practical...